N-methyl-2-(22-methyl-7,13-dioxa-10,17,18,21-tetrazapentacyclo[12.5.2.26,6.017,20.02,22]tricosa-1(20),14(21),15,18-tetraen-10-yl)ethanamine

C21H31N5O2 — CID 123693617

IUPACN-methyl-2-(22-methyl-7,13-dioxa-10,17,18,21-tetrazapentacyclo[12.5.2.26,6.017,20.02,22]tricosa-1(20),14(21),15,18-tetraen-10-yl)ethanamine
SMILESCNCCN1CCOc2ccn3ncc(c3n2)C2CCCC3(CC23C)OCC1
InChIInChI=1S/C21H31N5O2/c1-20-15-21(20)6-3-4-17(20)16-14-23-26-8-5-18(24-19(16)26)27-12-10-25(9-7-22-2)11-13-28-21/h5,8,14,17,22H,3-4,6-7,9-13,15H2,1-2H3
InChIKeyCOGHIPDSZOFBLZ-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.08
Rot. Bonds3

About N-methyl-2-(22-methyl-7,13-dioxa-10,17,18,21-tetrazapentacyclo[12.5.2.26,6.017,20.02,22]tricosa-1(20),14(21),15,18-tetraen-10-yl)ethanamine

N-methyl-2-(22-methyl-7,13-dioxa-10,17,18,21-tetrazapentacyclo[12.5.2.26,6.017,20.02,22]tricosa-1(20),14(21),15,18-tetraen-10-yl)ethanamine (PubChem CID 123693617) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-methyl-2-(22-methyl-7,13-dioxa-10,17,18,21-tetrazapentacyclo[12.5.2.26,6.017,20.02,22]tricosa-1(20),14(21),15,18-tetraen-10-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(22-methyl-7,13-dioxa-10,17,18,21-tetrazapentacyclo[12.5.2.26,6.017,20.02,22]tricosa-1(20),14(21),15,18-tetraen-10-yl)ethanamine
PubChem CID123693617
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC NameN-methyl-2-(22-methyl-7,13-dioxa-10,17,18,21-tetrazapentacyclo[12.5.2.26,6.017,20.02,22]tricosa-1(20),14(21),15,18-tetraen-10-yl)ethanamine
SMILESCNCCN1CCOc2ccn3ncc(c3n2)C2CCCC3(CC23C)OCC1
InChIInChI=1S/C21H31N5O2/c1-20-15-21(20)6-3-4-17(20)16-14-23-26-8-5-18(24-19(16)26)27-12-10-25(9-7-22-2)11-13-28-21/h5,8,14,17,22H,3-4,6-7,9-13,15H2,1-2H3
InChIKeyCOGHIPDSZOFBLZ-UHFFFAOYSA-N
XLogP2.08
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-methyl-2-(22-methyl-7,13-dioxa-10,17,18,21-tetrazapentacyclo[12.5.2.26,6.017,20.02,22]tricosa-1(20),14(21),15,18-tetraen-10-yl)ethanamine with MolForge

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Related Compounds

2-(2,4-diethyl-5,12-dioxa-9,16,17,20-tetrazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraen-9-yl)-N-methylethanamine
CID 123756987
2-(8,14-dioxa-11,18,19,22-tetrazatetracyclo[13.5.2.12,7.018,21]tricosa-1(21),15(22),16,19-tetraen-11-yl)-N-methylethanamine
CID 123984215

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(22-methyl-7,13-dioxa-10,17,18,21-tetrazapentacyclo[12.5.2.26,6.017,20.02,22]tricosa-1(20),14(21),15,18-tetraen-10-yl)ethanamine?
The IUPAC name of N-methyl-2-(22-methyl-7,13-dioxa-10,17,18,21-tetrazapentacyclo[12.5.2.26,6.017,20.02,22]tricosa-1(20),14(21),15,18-tetraen-10-yl)ethanamine (CID 123693617) is N-methyl-2-(22-methyl-7,13-dioxa-10,17,18,21-tetrazapentacyclo[12.5.2.26,6.017,20.02,22]tricosa-1(20),14(21),15,18-tetraen-10-yl)ethanamine.
What is the SMILES notation for N-methyl-2-(22-methyl-7,13-dioxa-10,17,18,21-tetrazapentacyclo[12.5.2.26,6.017,20.02,22]tricosa-1(20),14(21),15,18-tetraen-10-yl)ethanamine?
The canonical SMILES for N-methyl-2-(22-methyl-7,13-dioxa-10,17,18,21-tetrazapentacyclo[12.5.2.26,6.017,20.02,22]tricosa-1(20),14(21),15,18-tetraen-10-yl)ethanamine is CNCCN1CCOc2ccn3ncc(c3n2)C2CCCC3(CC23C)OCC1.
What is the InChIKey of N-methyl-2-(22-methyl-7,13-dioxa-10,17,18,21-tetrazapentacyclo[12.5.2.26,6.017,20.02,22]tricosa-1(20),14(21),15,18-tetraen-10-yl)ethanamine?
The InChIKey is COGHIPDSZOFBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-20-15-21(20)6-3-4-17(20)16-14-23-26-8-5-18(24-19(16)26)27-12-10-25(9-7-22-2)11-13-28-21/h5,8,14,17,22H,3-4,6-7,9-13,15H2,1-2H3.
What are the key properties of N-methyl-2-(22-methyl-7,13-dioxa-10,17,18,21-tetrazapentacyclo[12.5.2.26,6.017,20.02,22]tricosa-1(20),14(21),15,18-tetraen-10-yl)ethanamine?
N-methyl-2-(22-methyl-7,13-dioxa-10,17,18,21-tetrazapentacyclo[12.5.2.26,6.017,20.02,22]tricosa-1(20),14(21),15,18-tetraen-10-yl)ethanamine has a molecular weight of 385.51 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(22-methyl-7,13-dioxa-10,17,18,21-tetrazapentacyclo[12.5.2.26,6.017,20.02,22]tricosa-1(20),14(21),15,18-tetraen-10-yl)ethanamine is sourced from PubChem (CID 123693617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).